sodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate

C18H25N6NaO11S — CID 70391846

IUPACsodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCCOC(=O)CNC(=O)CC(NC(=O)N1CCN(CC)C(=O)C1=O)C(=O)NC1CN(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C18H26N6O11S.Na/c1-3-22-5-6-23(17(30)16(22)29)18(31)21-10(7-12(25)19-8-13(26)35-4-2)14(27)20-11-9-24(15(11)28)36(32,33)34;/h10-11H,3-9H2,1-2H3,(H,19,25)(H,20,27)(H,21,31)(H,32,33,34);/q;+1/p-1
InChIKeyLWQYRYCNNOLVOE-UHFFFAOYSA-M
MW556.49 g/mol
LogP-7.38
Rot. Bonds10

About sodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate

sodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate (PubChem CID 70391846) has the molecular formula C18H25N6NaO11S and a molecular weight of 556.49 g/mol. Its IUPAC name is sodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate
PubChem CID70391846
Molecular FormulaC18H25N6NaO11S
Molecular Weight556.49 g/mol
Exact Mass556.12
IUPAC Namesodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCCOC(=O)CNC(=O)CC(NC(=O)N1CCN(CC)C(=O)C1=O)C(=O)NC1CN(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C18H26N6O11S.Na/c1-3-22-5-6-23(17(30)16(22)29)18(31)21-10(7-12(25)19-8-13(26)35-4-2)14(27)20-11-9-24(15(11)28)36(32,33)34;/h10-11H,3-9H2,1-2H3,(H,19,25)(H,20,27)(H,21,31)(H,32,33,34);/q;+1/p-1
InChIKeyLWQYRYCNNOLVOE-UHFFFAOYSA-M
XLogP-7.38
TPSA231.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.49
LogP ≤ 5-7.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate?
The IUPAC name of sodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate (CID 70391846) is sodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate is CCOC(=O)CNC(=O)CC(NC(=O)N1CCN(CC)C(=O)C1=O)C(=O)NC1CN(S(=O)(=O)[O-])C1=O.[Na+].
What is the InChIKey of sodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate?
The InChIKey is LWQYRYCNNOLVOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26N6O11S.Na/c1-3-22-5-6-23(17(30)16(22)29)18(31)21-10(7-12(25)19-8-13(26)35-4-2)14(27)20-11-9-24(15(11)28)36(32,33)34;/h10-11H,3-9H2,1-2H3,(H,19,25)(H,20,27)(H,21,31)(H,32,33,34);/q;+1/p-1.
What are the key properties of sodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate?
sodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 556.49 g/mol, XLogP of -7.38, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[4-[(2-ethoxy-2-oxoethyl)amino]-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 70391846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).